1-methyl-3-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole

• ChemBase编号: 800750
• 分子式: C11H19BN2O2
• 平均质量: 222.09176
• 单一同位素质量: 222.15395826
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BN2O2/c1-10(2)11(3,4)16-12(15-10)8-9-6-7-14(5)13-9/h6-7H,8H2,1-5H3
• InChIKey: IDICVFOFBORSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole
• IUPAC传统名: 1-methyl-3-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrazole
• 别名: 2-(1-METHYL-1H-PYRAZOL-3-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.409417
• LogD (pH = 7.4): 2.409499
• Log P: 2.4095
• 摩尔折射率: 68.9293 cm^3
• 极化性: 24.426594 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%